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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:34:05 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036430

Secondary Accession Numbers

HMDB36430

Metabolite Identification

Common Name

Momordicoside K

Description

Momordicoside K belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated. Momordicoside K is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309082D          

 46 50  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    7.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    4.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    6.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 14  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35  6  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
 36  7  1  0  0  0  0
 36 15  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 37 31  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44  8  1  0  0  0  0
 44 33  1  0  0  0  0
 45 25  1  0  0  0  0
 45 32  1  0  0  0  0
 46 26  1  0  0  0  0
 46 32  1  0  0  0  0
M  END

HMDB0036430
     RDKit          3D
Momordicoside K
106110  0  0  0  0  0  0  0  0999 V2000
    8.0959    2.1369    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    0.8979    1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783    0.4031    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543    1.3574   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -0.9012    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    0.1981    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.5289   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -0.7004   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.1486   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -0.9308   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.1559   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    1.1931   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.3367   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.0833   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    0.4555   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.6209   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.0124   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.8815    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    2.0734   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.0926    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    3.2926    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    3.5716    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347    4.8064    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    4.4542   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581    4.4088   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    4.5586    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    5.1932    1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    3.2124    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    2.9931    1.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -1.1920   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -2.0325    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.7771    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -2.8922    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -4.2441    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -4.0361    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -5.2816    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -3.2169    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -4.1345   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800   -2.8013    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -1.2047    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -0.2538    2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -0.3251    2.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.2162    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -1.6948    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.8490   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.7899   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311    2.4475    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    2.2088    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    2.9391    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063    1.6381   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    0.8888   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    2.2647   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -1.1961   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.7401    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -1.7354    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.6603    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9887   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1056    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.7618    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.8691   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.7693   -3.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -0.6051   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -2.0300   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    0.7320   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.8676    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.1508   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.6536    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    2.2392   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.2323   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.4683   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.5826   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.5767   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.5256   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    1.9953   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732    3.2180   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    3.4206    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    2.8024    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9066    5.2204    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    5.3726   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    3.6932   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    5.2490   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    6.1566    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    3.2878   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    3.7117    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -1.2675   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.9337    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -3.0586    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -2.7445    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -4.9785    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -4.4806    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -3.4858    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175   -5.2989    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -5.1648   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -4.0981   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -3.7847   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.8315    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -3.4975    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -2.7339   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.5501    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -3.1212    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.4945    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.5973   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.1482    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -2.2421   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.3980   -3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.7088   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 19 20  1  0
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 19 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END


  Mrv0541 05061309082D          

 46 50  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    7.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    4.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    6.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 14  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35  6  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
 36  7  1  0  0  0  0
 36 15  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 37 31  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44  8  1  0  0  0  0
 44 33  1  0  0  0  0
 45 25  1  0  0  0  0
 45 32  1  0  0  0  0
 46 26  1  0  0  0  0
 46 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036430

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+

> <INCHI_KEY>
HPSVQEWDZSDXRG-NTEUORMPSA-N

> <FORMULA>
C37H60O9

> <MOLECULAR_WEIGHT>
648.8669

> <EXACT_MASS>
648.423733518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.12406832191063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.2312908129999993

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19990775535289

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21009451013097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8700848074603121

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
176.1548

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036430
     RDKit          3D
Momordicoside K
106110  0  0  0  0  0  0  0  0999 V2000
    8.0959    2.1369    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    0.8979    1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783    0.4031    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543    1.3574   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -0.9012    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    0.1981    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.5289   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -0.7004   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.1486   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -0.9308   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.1559   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    1.1931   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.3367   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.0833   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    0.4555   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.6209   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.0124   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.8815    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    2.0734   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.0926    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    3.2926    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    3.5716    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347    4.8064    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    4.4542   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581    4.4088   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    4.5586    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    5.1932    1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    3.2124    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    2.9931    1.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -1.1920   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -2.0325    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.7771    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -2.8922    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -4.2441    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -4.0361    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -5.2816    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -3.2169    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -4.1345   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800   -2.8013    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -1.2047    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -0.2538    2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -0.3251    2.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.2162    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -1.6948    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.8490   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.7899   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311    2.4475    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    2.2088    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    2.9391    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063    1.6381   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    0.8888   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    2.2647   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -1.1961   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.7401    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -1.7354    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.6603    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9887   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1056    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.7618    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.8691   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.7693   -3.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -0.6051   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -2.0300   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    0.7320   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.8676    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.1508   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.6536    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    2.2392   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.2323   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.4683   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.5826   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.5767   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.5256   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    1.9953   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732    3.2180   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    3.4206    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    2.8024    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9066    5.2204    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    5.3726   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    3.6932   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    5.2490   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    6.1566    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    3.2878   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    3.7117    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -1.2675   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.9337    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -3.0586    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -2.7445    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -4.9785    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -4.4806    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -3.4858    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175   -5.2989    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -5.1648   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -4.0981   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -3.7847   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.8315    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -3.4975    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -2.7339   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.5501    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -3.1212    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.4945    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.5973   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.1482    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -2.2421   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.3980   -3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.7088   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 21 24  1  0
 24 25  1  0
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 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 32 40  1  0
 40 41  1  0
 41 42  2  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 11  1  0
 45 14  1  0
 40 16  1  0
 28 19  1  0
 37 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
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  9 60  1  0
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 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.330  10.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.898  11.996   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.479  13.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.836  -3.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.829  -2.182   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.345  -2.453   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.338  -1.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.815   0.172   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.360  -4.808   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.707   8.321   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.868  -3.902   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.854  -1.547   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.807   1.350   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.059  12.266   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.306  -0.734   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   44                                                            
CONECT    9   10   14                                                       
CONECT   10    9   21                                                       
CONECT   11   12   23                                                       
CONECT   12   11   27                                                       
CONECT   13   15   22                                                       
CONECT   14    9   33                                                       
CONECT   15   13   36                                                       
CONECT   16   17   35                                                       
CONECT   17   16   37                                                       
CONECT   18   24   25                                                       
CONECT   19   26   38                                                       
CONECT   20   37   39                                                       
CONECT   21    1   10   22                                                  
CONECT   22   13   21   35                                                  
CONECT   23   11   24   37                                                  
CONECT   24   18   23   34                                                  
CONECT   25   18   31   45                                                  
CONECT   26   19   28   46                                                  
CONECT   27   12   34   40                                                  
CONECT   28   26   29   41                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   32   43                                                  
CONECT   31   25   36   37                                                  
CONECT   32   30   45   46                                                  
CONECT   33    2    3   14   44                                             
CONECT   34    4    5   24   27                                             
CONECT   35    6   16   22   36                                             
CONECT   36    7   15   31   35                                             
CONECT   37   17   20   23   31                                             
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44    8   33                                                       
CONECT   45   25   32                                                       
CONECT   46   26   32                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0036430
HETATM    1  C1  UNL     1       8.096   2.137   1.921  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.556   0.898   1.549  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.978   0.403   0.404  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.254   1.357  -0.766  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.668  -0.901   0.023  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.512   0.198   0.537  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.801  -0.529  -0.305  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.307  -0.700  -0.115  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.646  -0.149  -1.359  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.137  -0.931  -2.519  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.221   0.156  -1.275  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.909   1.193  -0.199  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.415   1.337  -0.384  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.058   0.083  -1.020  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.527   0.456  -2.421  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.206  -0.621  -0.404  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.533   0.012  -0.599  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.948   0.882   0.383  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.409   2.073  -0.163  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.764   2.093   0.114  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.369   3.293   0.243  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.707   3.572   1.694  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.335   4.806   1.861  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.671   4.454  -0.368  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.658   4.409  -1.756  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.294   4.559   0.189  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.267   5.193   1.449  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.637   3.212   0.363  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.242   2.993   1.679  1.00  0.00           O  
HETATM   30  C23 UNL     1      -3.481  -1.192  -0.622  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.346  -2.033   0.373  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.332  -1.777   1.415  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.212  -2.892   2.413  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.669  -4.244   1.855  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.175  -4.036   1.624  1.00  0.00           C  
HETATM   36  O8  UNL     1      -4.720  -5.282   1.438  1.00  0.00           O  
HETATM   37  C29 UNL     1      -4.261  -3.217   0.355  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.767  -4.134  -0.772  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.680  -2.801   0.135  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.023  -1.205   0.953  1.00  0.00           C  
HETATM   41  C33 UNL     1      -0.562  -0.254   2.005  1.00  0.00           C  
HETATM   42  O9  UNL     1       0.518  -0.325   2.550  1.00  0.00           O  
HETATM   43  C34 UNL     1       0.086  -2.216   0.818  1.00  0.00           C  
HETATM   44  C35 UNL     1       1.306  -1.695   0.148  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.172  -0.849  -1.067  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.920  -1.790  -2.226  1.00  0.00           C  
HETATM   47  H1  UNL     1       8.631   2.448   2.863  1.00  0.00           H  
HETATM   48  H2  UNL     1       7.034   2.209   2.151  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.311   2.939   1.160  1.00  0.00           H  
HETATM   50  H4  UNL     1       9.306   1.638  -0.815  1.00  0.00           H  
HETATM   51  H5  UNL     1       7.961   0.889  -1.721  1.00  0.00           H  
HETATM   52  H6  UNL     1       7.600   2.265  -0.651  1.00  0.00           H  
HETATM   53  H7  UNL     1       8.436  -1.196  -1.016  1.00  0.00           H  
HETATM   54  H8  UNL     1       9.753  -0.740   0.130  1.00  0.00           H  
HETATM   55  H9  UNL     1       8.358  -1.735   0.687  1.00  0.00           H  
HETATM   56  H10 UNL     1       5.982   0.660   1.362  1.00  0.00           H  
HETATM   57  H11 UNL     1       6.330  -0.989  -1.123  1.00  0.00           H  
HETATM   58  H12 UNL     1       4.054  -0.106   0.784  1.00  0.00           H  
HETATM   59  H13 UNL     1       4.089  -1.762   0.087  1.00  0.00           H  
HETATM   60  H14 UNL     1       4.168   0.869  -1.446  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.567  -0.769  -3.455  1.00  0.00           H  
HETATM   62  H16 UNL     1       5.175  -0.605  -2.753  1.00  0.00           H  
HETATM   63  H17 UNL     1       4.264  -2.030  -2.287  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.938   0.732  -2.218  1.00  0.00           H  
HETATM   65  H19 UNL     1       2.200   0.868   0.793  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.439   2.151  -0.413  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.099   1.654   0.536  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.306   2.239  -1.065  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.281  -0.232  -2.836  1.00  0.00           H  
HETATM   70  H24 UNL     1      -1.038   1.468  -2.359  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.243   0.583  -3.165  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.269  -1.577  -1.068  1.00  0.00           H  
HETATM   73  H27 UNL     1      -2.619   0.526  -1.562  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.303   1.995  -1.273  1.00  0.00           H  
HETATM   75  H29 UNL     1      -6.373   3.218  -0.275  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.861   3.421   2.380  1.00  0.00           H  
HETATM   77  H31 UNL     1      -6.477   2.802   1.992  1.00  0.00           H  
HETATM   78  H32 UNL     1      -5.907   5.220   2.675  1.00  0.00           H  
HETATM   79  H33 UNL     1      -5.237   5.373  -0.084  1.00  0.00           H  
HETATM   80  H34 UNL     1      -5.311   3.693  -2.044  1.00  0.00           H  
HETATM   81  H35 UNL     1      -2.722   5.249  -0.482  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.063   6.157   1.377  1.00  0.00           H  
HETATM   83  H37 UNL     1      -1.681   3.288  -0.235  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.655   3.712   2.003  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.175  -1.267  -1.427  1.00  0.00           H  
HETATM   86  H40 UNL     1      -2.829  -0.934   2.022  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.238  -3.059   2.851  1.00  0.00           H  
HETATM   88  H42 UNL     1      -2.906  -2.744   3.296  1.00  0.00           H  
HETATM   89  H43 UNL     1      -2.491  -4.979   2.654  1.00  0.00           H  
HETATM   90  H44 UNL     1      -2.227  -4.481   0.889  1.00  0.00           H  
HETATM   91  H45 UNL     1      -4.634  -3.486   2.475  1.00  0.00           H  
HETATM   92  H46 UNL     1      -5.618  -5.299   1.060  1.00  0.00           H  
HETATM   93  H47 UNL     1      -3.619  -5.165  -0.441  1.00  0.00           H  
HETATM   94  H48 UNL     1      -4.524  -4.098  -1.569  1.00  0.00           H  
HETATM   95  H49 UNL     1      -2.788  -3.785  -1.179  1.00  0.00           H  
HETATM   96  H50 UNL     1      -5.835  -1.831   0.644  1.00  0.00           H  
HETATM   97  H51 UNL     1      -6.426  -3.497   0.532  1.00  0.00           H  
HETATM   98  H52 UNL     1      -5.855  -2.734  -0.961  1.00  0.00           H  
HETATM   99  H53 UNL     1      -1.216   0.550   2.313  1.00  0.00           H  
HETATM  100  H54 UNL     1      -0.336  -3.121   0.347  1.00  0.00           H  
HETATM  101  H55 UNL     1       0.394  -2.495   1.847  1.00  0.00           H  
HETATM  102  H56 UNL     1       1.893  -2.597  -0.136  1.00  0.00           H  
HETATM  103  H57 UNL     1       1.933  -1.148   0.880  1.00  0.00           H  
HETATM  104  H58 UNL     1       1.902  -2.242  -2.563  1.00  0.00           H  
HETATM  105  H59 UNL     1       0.342  -1.398  -3.047  1.00  0.00           H  
HETATM  106  H60 UNL     1       0.360  -2.709  -1.872  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    5    6
CONECT    4   50   51   52
CONECT    5   53   54   55
CONECT    6    7    7   56
CONECT    7    8   57
CONECT    8    9   58   59
CONECT    9   10   11   60
CONECT   10   61   62   63
CONECT   11   12   45   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   16   45
CONECT   15   69   70   71
CONECT   16   17   40   72
CONECT   17   18   30   73
CONECT   18   19
CONECT   19   20   28   74
CONECT   20   21
CONECT   21   22   24   75
CONECT   22   23   76   77
CONECT   23   78
CONECT   24   25   26   79
CONECT   25   80
CONECT   26   27   28   81
CONECT   27   82
CONECT   28   29   83
CONECT   29   84
CONECT   30   31   31   85
CONECT   31   32   37
CONECT   32   33   40   86
CONECT   33   34   87   88
CONECT   34   35   89   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   39
CONECT   38   93   94   95
CONECT   39   96   97   98
CONECT   40   41   43
CONECT   41   42   42   99
CONECT   43   44  100  101
CONECT   44   45  102  103
CONECT   45   46
CONECT   46  104  105  106
END

HMDB0036430
     RDKit          3D
Momordicoside K
106110  0  0  0  0  0  0  0  0999 V2000
    8.0959    2.1369    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    0.8979    1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783    0.4031    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543    1.3574   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -0.9012    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    0.1981    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.5289   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -0.7004   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.1486   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -0.9308   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.1559   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    1.1931   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.3367   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.0833   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    0.4555   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.6209   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.0124   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.8815    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    2.0734   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.0926    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    3.2926    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    3.5716    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347    4.8064    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    4.4542   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581    4.4088   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    4.5586    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    5.1932    1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    3.2124    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    2.9931    1.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -1.1920   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -2.0325    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.7771    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -2.8922    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -4.2441    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -4.0361    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -5.2816    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -3.2169    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -4.1345   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800   -2.8013    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -1.2047    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -0.2538    2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -0.3251    2.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.2162    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -1.6948    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.8490   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.7899   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311    2.4475    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    2.2088    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    2.9391    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063    1.6381   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    0.8888   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    2.2647   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -1.1961   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.7401    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -1.7354    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.6603    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9887   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1056    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.7618    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.8691   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.7693   -3.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -0.6051   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -2.0300   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    0.7320   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.8676    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.1508   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.6536    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    2.2392   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.2323   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.4683   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.5826   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.5767   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.5256   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    1.9953   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732    3.2180   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    3.4206    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    2.8024    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9066    5.2204    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    5.3726   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    3.6932   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    5.2490   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    6.1566    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    3.2878   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    3.7117    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -1.2675   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.9337    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -3.0586    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -2.7445    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -4.9785    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -4.4806    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -3.4858    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175   -5.2989    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -5.1648   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -4.0981   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -3.7847   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.8315    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -3.4975    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -2.7339   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.5501    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -3.1212    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.4945    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.5973   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.1482    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -2.2421   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.3980   -3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.7088   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 32 40  1  0
 40 41  1  0
 41 42  2  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 11  1  0
 45 14  1  0
 40 16  1  0
 28 19  1  0
 37 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
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 22 76  1  0
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 23 78  1  0
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 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₀O₉

Average Molecular Weight

648.8669

Monoisotopic Molecular Weight

648.423733518

IUPAC Name

5-hydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

Traditional Name

5-hydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

CAS Registry Number

81348-84-7

SMILES

COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

InChI Identifier

InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+

InChI Key

HPSVQEWDZSDXRG-NTEUORMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036430)
Cell membrane (HMDB: HMDB0036430)

Cellular substructure

Extracellular (HMDB: HMDB0036430)
Membrane (HMDB: HMDB0036430)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036430)

Source

Endogenous

Endogenous (HMDB: HMDB0036430)

Plant

Plant (HMDB: HMDB0036430)
Cucurbitaceae (HMDB: HMDB0036430)

Animal

Animal (HMDB: HMDB0036430)

Exogenous

Food

Food (HMDB: HMDB0036430)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036430)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036430)

Cellular process

Cell signaling (HMDB: HMDB0036430)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036430)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036430)

Nutrient

Nutrient (HMDB: HMDB0036430)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036430)

Emulsifier (HMDB: HMDB0036430)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	236 - 237 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.23	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	176.15 m³·mol⁻¹	ChemAxon
Polarizability	74.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	249.126	31661259
DarkChem	[M-H]-	235.377	31661259
DeepCCS	[M-2H]-	284.491	30932474
DeepCCS	[M+Na]+	259.322	30932474
AllCCS	[M+H]+	250.4	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	251.1	32859911
AllCCS	[M+Na]+	251.3	32859911
AllCCS	[M-H]-	231.5	32859911
AllCCS	[M+Na-2H]-	236.1	32859911
AllCCS	[M+HCOO]-	241.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside K	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3383.0	Standard polar	33892256
Momordicoside K	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	4089.2	Standard non polar	33892256
Momordicoside K	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	4806.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside K,1TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4908.2	Semi standard non polar	33892256
Momordicoside K,1TMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4910.8	Semi standard non polar	33892256
Momordicoside K,1TMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4899.1	Semi standard non polar	33892256
Momordicoside K,1TMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4866.0	Semi standard non polar	33892256
Momordicoside K,1TMS,isomer #5	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4869.4	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4795.0	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #10	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4670.5	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4785.5	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4767.4	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4722.9	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #5	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4762.1	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #6	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4745.7	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #7	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4713.8	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #8	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4755.3	Semi standard non polar	33892256
Momordicoside K,2TMS,isomer #9	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4690.0	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4664.7	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #10	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4532.2	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4632.2	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4572.3	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4643.7	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #5	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4555.8	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #6	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4543.2	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #7	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4622.2	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #8	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4533.1	Semi standard non polar	33892256
Momordicoside K,3TMS,isomer #9	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4521.1	Semi standard non polar	33892256
Momordicoside K,1TBDMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5122.6	Semi standard non polar	33892256
Momordicoside K,1TBDMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5144.3	Semi standard non polar	33892256
Momordicoside K,1TBDMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5124.0	Semi standard non polar	33892256
Momordicoside K,1TBDMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5110.3	Semi standard non polar	33892256
Momordicoside K,1TBDMS,isomer #5	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5079.7	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5240.6	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #10	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5123.2	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5226.8	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5222.5	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5157.8	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #5	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5231.7	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #6	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5216.3	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #7	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5155.3	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #8	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5225.8	Semi standard non polar	33892256
Momordicoside K,2TBDMS,isomer #9	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5128.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3400119000-d8f993970bd0597af574	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside K GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 10V, Negative-QTOF	splash10-0002-1100719000-da5703c42c17f42eb7df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 20V, Negative-QTOF	splash10-014r-1100901000-2f260cb089a71c1211d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 40V, Negative-QTOF	splash10-014r-3000900000-abea050d14664bb378c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 10V, Negative-QTOF	splash10-0002-0000009000-5a8ff4f670a19168d0a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 20V, Negative-QTOF	splash10-000b-4000189000-14feb873d5de84f22521	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 40V, Negative-QTOF	splash10-052o-9000073000-ebc48a919916ade0124c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 10V, Positive-QTOF	splash10-015j-0100918000-aae38f3cac20c73c6a99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 20V, Positive-QTOF	splash10-014r-0101901000-45c98ad316073f9dbfce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 40V, Positive-QTOF	splash10-00kr-1122900000-7512354f1fedfef1b5e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 10V, Positive-QTOF	splash10-05mt-0601296000-e4c981879890c3bf73fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 20V, Positive-QTOF	splash10-0cea-8900274000-1e4ca41feada57188d71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside K 40V, Positive-QTOF	splash10-0ar0-9802351000-0ae27884b720eea97d83	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015317

KNApSAcK ID

C00030786

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751990

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Momordicoside K (HMDB0036430)

MOL for HMDB0036430 (Momordicoside K)

3D MOL for HMDB0036430 (Momordicoside K)

3D SDF for HMDB0036430 (Momordicoside K)

3D-SDF for HMDB0036430 (Momordicoside K)

PDB for HMDB0036430 (Momordicoside K)

3D PDB for HMDB0036430 (Momordicoside K)

SMILES for HMDB0036430 (Momordicoside K)

INCHI for HMDB0036430 (Momordicoside K)

Structure for HMDB0036430 (Momordicoside K)

3D Structure for HMDB0036430 (Momordicoside K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra